N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 383655
• Molecular Formular: C17H23N7S
• Molecular Mass: 357.47642
• Monoisotopic Mass: 357.17356477
• SMILES: c12c(N3CCC(CC3)N(CCc3c(ncs3)C)C)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C17H23N7S/c1-12-14(25-11-22-12)5-6-23(2)13-3-7-24(8-4-13)17-15-16(19-9-18-15)20-10-21-17/h9-11,13H,3-8H2,1-2H3,(H,18,19,20,21)
• InChIKey: GHHOLOAHHOSTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0960076
• LogD (pH = 7.4): -0.6171509
• Log P: 0.9431862
• Molar Refractivity: 100.8406 cm^3
• Polarizability: 37.92439 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -2.46
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5